9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

C18H16ClN3O4 — CID 90429784

IUPAC9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCN1C(=O)COc2ccc(-c3c(Cl)n4n(c3=O)CCOCC4)cc21
InChIInChI=1S/C18H16ClN3O4/c1-2-5-20-13-10-12(3-4-14(13)26-11-15(20)23)16-17(19)21-6-8-25-9-7-22(21)18(16)24/h1,3-4,10H,5-9,11H2
InChIKeyMLHCXHODACYYBQ-UHFFFAOYSA-N
MW373.80 g/mol
LogP1.36
Rot. Bonds2

About 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one

9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (PubChem CID 90429784) has the molecular formula C18H16ClN3O4 and a molecular weight of 373.80 g/mol. Its IUPAC name is 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.

Molecular Properties

Compound Name9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
PubChem CID90429784
Molecular FormulaC18H16ClN3O4
Molecular Weight373.80 g/mol
Exact Mass373.08
IUPAC Name9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
SMILESC#CCN1C(=O)COc2ccc(-c3c(Cl)n4n(c3=O)CCOCC4)cc21
InChIInChI=1S/C18H16ClN3O4/c1-2-5-20-13-10-12(3-4-14(13)26-11-15(20)23)16-17(19)21-6-8-25-9-7-22(21)18(16)24/h1,3-4,10H,5-9,11H2
InChIKeyMLHCXHODACYYBQ-UHFFFAOYSA-N
XLogP1.36
TPSA65.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.80
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 90429732
9-chloro-8-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90429740
6-hydrazinyl-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 22508487
9-chloro-8-[7-chloro-4-(cyclopropylmethyl)-3-oxo-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90429790
9-chloro-8-[(2R)-7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl]-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 90429758
9-chloro-8-(4-chloro-3-hydroxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one;9-chloro-8-(4-chloro-3-prop-2-ynoxyphenyl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one
CID 161076492
4-but-2-ynyl-6-(1-chloro-3-oxo-6,7,8,9-tetrahydro-5H-pyrazolo[1,2-a]diazepin-2-yl)-7-fluoro-1,4-benzoxazin-3-one
CID 90429757
3-(7-chloro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,6-dimethylpyrimidine-2,4-dione
CID 19745828
3-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,5,6-trimethylpyrimidine-2,4-dione
CID 19745829
4-(2-morpholin-4-ylethyl)-6-(1,3-thiazol-4-yl)-1,4-benzoxazin-3-one
CID 39086444
3-[(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)amino]propanoic acid
CID 82310522
6-hydroxy-4-(2-morpholin-4-ylethyl)-1,4-benzoxazin-3-one
CID 82063421

Frequently Asked Questions

What is the IUPAC name of 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The IUPAC name of 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one (CID 90429784) is 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one.
What is the SMILES notation for 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The canonical SMILES for 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is C#CCN1C(=O)COc2ccc(-c3c(Cl)n4n(c3=O)CCOCC4)cc21.
What is the InChIKey of 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
The InChIKey is MLHCXHODACYYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O4/c1-2-5-20-13-10-12(3-4-14(13)26-11-15(20)23)16-17(19)21-6-8-25-9-7-22(21)18(16)24/h1,3-4,10H,5-9,11H2.
What are the key properties of 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one?
9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one has a molecular weight of 373.80 g/mol, XLogP of 1.36, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-8-(3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-7-one is sourced from PubChem (CID 90429784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).